Molecular docking towards drug discovery (scientific article published on March 1996)

Definition and display of steric, hydrophobic, and hydrogen-bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design

Q68128842

Trimethoprim-sulfamethoxazole or pentamidine for Pneumocystis carinii pneumonia in the acquired immunodeficiency syndrome. A prospective randomized trial

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Pneumocystis carinii pneumonia in the United States. Epidemiologic, diagnostic, and clinical features

Q69314172

Shape complementarity at the hemoglobin alpha 1 beta 1 subunit interface

Q69586890

Geometries of functional group interactions in enzyme-ligand complexes: guides for receptor modelling

Q69601240

A new prognostic staging system for the acquired immunodeficiency syndrome

Q69602861

Molecular basis of enzyme catalysis and control

Q70536545

A new method for predicting binding affinity in computer-aided drug design

Q72408636

On the use of LUDI to search the Fine Chemicals Directory for ligands of proteins of known three-dimensional structure

Q72593914

Pneumocystis carinii Pneumonia: A Comparison Between Patients with the Acquired Immunodeficiency Syndrome and Patients with Other Immunodeficiencies

Q72811762

Dihydrofolate reductase from the pathogenic fungus Pneumocystis carinii: catalytic properties and interaction with antifolates

Q72926399

Solvation energy in protein folding and binding

Q28307568

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease

Q28331230

Molecular surface representations by sparse critical points

Q29035652

Solvent-accessible surfaces of proteins and nucleic acids

Q29614464

Macromolecular shape and surface maps by solvent exclusion

Q30388949

FLOG: a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure

Q30420637

PUZZLE: a new method for automated protein docking based on surface shape complementarity.

Q33366774

Trimetrexate for the treatment of Pneumocystis carinii pneumonia in patients with the acquired immunodeficiency syndrome

Q33444762

Adverse Reactions to Trimethoprim-Sulfamethoxazole in Patients with the Acquired Immunodeficiency Syndrome

Q33476530

Hydrogen bonding and biological specificity analysed by protein engineering

Q34192392

A geometric approach to macromolecule-ligand interactions

Q34280176

Isolation and expression of the Pneumocystis carinii dihydrofolate reductase gene

Q34317942

Application of the three-dimensional structures of protein target molecules in structure-based drug design

Q34339963

Rusting of the Lock and Key Model for Protein-Ligand Binding

Q34596209

Automated docking of substrates to proteins by simulated annealing

Q34640538

Prevention and treatment of pneumocystis pneumonia

Q35536707

3D database searching in drug design

Q36246789

Structure-based inhibitor design by using protein models for the development of antiparasitic agents

Q36252297

Pneumocystis carinii, an opportunist in immunocompromised patients

Q37779492

Pulmonary infectious complications of human immunodeficiency virus infection. Part II.

Q37929672

Free energy via molecular simulation: applications to chemical and biomolecular systems

Q38648060

Pneumocystis carinii pneumonia: therapy and prophylaxis

Q39486570

Hydrogen bonding in globular proteins

Q40188265

Ligand-protein docking and rational drug design.

Q40467213

Current methods for site-directed structure generation.

Q40565305

Prophylaxis for opportunistic infections in patients with HIV infection

Q40747532

Complications of co-trimoxazole in treatment of AIDS-associated Pneumocystis carinii pneumonia in homosexual men

Q40832328

Shape complementarity at protein-protein interfaces

Q41026982

Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones

Q41565125

Ribosomal RNA sequence shows Pneumocystis carinii to be a member of the fungi

Q43515292

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

Q43987901

Docking flexible ligands to macromolecular receptors by molecular shape

Q44113013

Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads

Q44229922

Matching chemistry and shape in molecular docking

Q44625089

"Soft docking": matching of molecular surface cubes

Q44675898

A multiple-start Monte Carlo docking method.

Q44677796

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

Q46036230

Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities.

Q46148600

Orientational sampling and rigid-body minimization in molecular docking

Q46268512

Protein docking and complementarity

Q46494139

Distributions of water around amino acid residues in proteins

Q47643805

Flexible ligand docking using a genetic algorithm.

Q52346365

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.

Q52352855

Hydrophobic docking: a proposed enhancement to molecular recognition techniques.

Q52364814

P433

issue

P921

main subject

drug discovery

Q1418791

P304

page(s)

175-186

P577

publication date

1996-03-01

P1433

published in

Journal of Molecular Recognition

Q3017054

P1476

title

Molecular docking towards drug discovery

P478

volume

Reverse relations

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P356	DOI	10.1002/(SICI)1099-1352(199603)9:2<175::AID-JMR260>3.0.CO;2-D
P698	PubMed publication ID	8877811